@MOLECULE 90479391 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2319 -0.9136 0.6825 O.3 1 noname -0.3409 2 O2 0.9120 -4.2515 -0.6656 O.3 1 noname -0.3873 3 O3 -2.9641 -2.1658 1.4581 O.3 1 noname -0.2487 4 O4 1.2239 -1.3544 -1.5863 O.3 1 noname -0.3874 5 O5 -0.2648 -4.1748 1.9772 O.3 1 noname -0.3849 6 O6 -3.3084 -0.3057 -1.1431 O.3 1 noname -0.3934 7 O7 -3.9886 -4.3586 5.6359 O.3 1 noname -0.2740 8 O8 -4.5108 -6.7046 1.4477 O.3 1 noname -0.2740 9 C1 0.3967 -3.0710 -0.0678 C.3 1 noname 0.1134 10 C2 0.0444 -2.0340 -1.1821 C.3 1 noname 0.1112 11 C3 -0.7647 -3.4370 0.8716 C.3 1 noname 0.1338 12 C4 -1.0327 -0.9937 -0.7514 C.3 1 noname 0.1124 13 C5 -1.5146 -2.1513 1.3934 C.3 1 noname 0.1922 14 C6 -2.3619 -1.3237 -1.4333 C.3 1 noname 0.0722 15 C7 -3.5146 -3.2095 2.1455 C.2 1 noname 0.0199 16 C8 -3.8750 -4.3815 1.4001 C.2 1 noname -0.0103 17 C9 -3.5965 -3.1609 3.5788 C.2 1 noname -0.0103 18 C10 -3.9320 -4.3544 4.2871 C.2 1 noname 0.0187 19 C11 -4.2048 -5.5702 2.1126 C.2 1 noname 0.0187 20 C12 -4.2070 -5.5443 3.5452 C.2 1 noname -0.0113 21 C13 -2.7128 -4.6927 6.1622 C.3 1 noname 0.0423 22 C14 -3.3268 -7.4555 1.2229 C.3 1 noname 0.0423 23 H1 1.1885 -2.6382 0.5437 H 1 noname 0.0658 24 H2 -0.3769 -2.5786 -2.0271 H 1 noname 0.0657 25 H3 -1.4826 -4.0098 0.2845 H 1 noname 0.0682 26 H4 -0.7689 -0.0102 -1.1405 H 1 noname 0.0657 27 H5 -1.1231 -2.0198 2.4004 H 1 noname 0.0956 28 H6 -2.7322 -2.2800 -1.0640 H 1 noname 0.0591 29 H7 -2.2121 -1.3839 -2.5113 H 1 noname 0.0591 30 H8 1.7197 -4.0334 -1.1760 H 1 noname 0.2106 31 H9 1.8708 -2.0023 -1.9357 H 1 noname 0.2106 32 H10 -1.0049 -4.4080 2.5758 H 1 noname 0.2108 33 H11 -4.1598 -0.5170 -1.5799 H 1 noname 0.2101 34 H12 -3.8946 -4.3639 0.3805 H 1 noname 0.0677 35 H13 -3.4185 -2.2909 4.0806 H 1 noname 0.0677 36 H14 -4.4119 -6.4049 4.0530 H 1 noname 0.0677 37 H15 -2.7584 -4.6961 7.2512 H 1 noname 0.0535 38 H16 -2.4210 -5.6813 5.8077 H 1 noname 0.0535 39 H17 -1.9794 -3.9572 5.8316 H 1 noname 0.0535 40 H18 -3.5739 -8.3714 0.6861 H 1 noname 0.0535 41 H19 -2.8691 -7.7074 2.1796 H 1 noname 0.0535 42 H20 -2.6285 -6.8643 0.6306 H 1 noname 0.0535 @BOND 1 1 12 1 2 1 13 1 3 9 2 1 4 2 30 1 5 13 3 1 6 3 15 1 7 10 4 1 8 4 31 1 9 11 5 1 10 5 32 1 11 6 14 1 12 6 33 1 13 7 18 1 14 7 21 1 15 8 19 1 16 8 22 1 17 9 10 1 18 9 11 1 19 9 23 1 20 10 12 1 21 10 24 1 22 11 13 1 23 11 25 1 24 12 14 1 25 12 26 1 26 13 27 1 27 14 28 1 28 14 29 1 29 15 16 2 30 15 17 1 31 16 19 1 32 16 34 1 33 17 18 2 34 17 35 1 35 18 20 1 36 19 20 2 37 20 36 1 38 21 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 22 42 1 @SUBSTRUCTURE 1 noname 1